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At least 1,549 records · Page 86

Fully implicit particle-in-cell algorithms for kinetic simulation of plasmas [Slides]

We have demonstrated, for the first time, a fully implicit, fully nonlinear electrostatic PIC formulation that features: (1) Exact charge conservation (via a novel particle mover strategy). (2) Exact energy conservation (no particle self-heating or self-cooling). (3) Adaptive particle orbit integrator to control errors in momentum conservation. The approach has been shown to be free of CFL and finite-grid numerical instabilities. As a result, the method is able to take time steps many times larger than explicit, and resolutions many times coarser. Central to our implementation is the concept of particle enslavement. We have generalized formulation to use spatial adaptivity via mapped coordinates. he method has much potential for efficiency gains vs. explicit in long-time-scale applications, with the CPU speedup scaling as $(kΛ_D)-^{(d+1)}/N_{FE}$. Minimize the number of nonlinear function evaluations $N_{FE}$ for given $Δt$, $Δx \Rightarrow$ preconditioning! We have formulated and implemented a very efficient moment-based preconditioner. We have ported the algorithm to GPU architectures. We have generalized the algorithm to non-radiative electromagnetic regimes (Darwin model), where, in addition to charge and energy, we also conserve canonical momenta.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Efficient Algorithm for Locating and Sizing Series Compensation Devices in Large Transmission Grids: Model Implementation (PART 1)

We explore optimization methods for planning the placement, sizing and operations of Flexible Alternating Current Transmission System (FACTS) devices installed to relieve transmission grid congestion. We limit our selection of FACTS devices to Series Compensation (SC) devices that can be represented by modification of the inductance of transmission lines. Our master optimization problem minimizes the l 1 norm of the inductance modification subject to the usual line thermal-limit constraints. We develop heuristics that reduce this non-convex optimization to a succession of Linear Programs (LP) which are accelerated further using cutting plane methods. The algorithm solves an instance of the MatPower Polish Grid model (3299 lines and 2746 nodes) in 40 seconds per iteration on a standard laptop—a speed up that allows the sizing and placement of a family of SC devices to correct a large set of anticipated congestions. We observe that our algorithm finds feasible solutions that are always sparse, i.e., SC devices are placed on only a few lines. In a companion manuscript, we demonstrate our approach on realistically-sized networks that suffer congestion from a range of causes including generator retirement. In this manuscript, we focus on the development of our approach, investigate its structure on a small test system subject to congestion from uniform load growth, and demonstrate computational efficiency on a realistically-sized network.

25 ENERGY STORAGE↗

Scalable methods for electronic excitations and optical responses of nanostructures: mathematics to algorithms to observables

The master project under which this work is funded had as its main objective to develop computational methods for modeling electronic excited-state and optical properties of various nanostructures. The specific goals of the computer science group were primarily to develop effective numerical algorithms in Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TDDFT). There were essentially four distinct stated objectives. The first objective was to study and develop effective numerical algorithms for solving large eigenvalue problems such as those that arise in Density Functional Theory (DFT) methods. The second objective was to explore so-called linear scaling methods or Methods that avoid diagonalization. The third was to develop effective approaches for Time-Dependent DFT (TDDFT). Our fourth and final objective was to examine effective solution strategies for other problems in electronic excitations, such as the GW/Bethe-Salpeter method, and quantum transport problems.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Interior Point Algorithms for Optimization Problems (Final Technical Report)

Over the period of this award we developed an algorithmic framework for constraint reduction in linear programming (LP) and convex quadratic programming (QP), proved convergence of our algorithms, and applied them to a variety of applications, including entropy-based moment closure in gas dynamics.

97 MATHEMATICS AND COMPUTING↗

Higher-Order, Space-Time Adaptive Finite Volume Methods: Algorithms, Analysis and Applications

The four main goals outlined in the proposal for this project were: 1. Investigate the use of higher-order (in space and time) finite-volume methods for fluid flow problems. 2. Explore the embedding of iterative temporal methods within traditional block-structured AMR algorithms. 3. Develop parallel in time methods for ODEs and PDEs. 4. Work collaboratively with the Center for Computational Sciences and Engineering (CCSE) at Lawrence Berkeley National Lab towards incorporating new algorithms within existing DOE application codes.

97 MATHEMATICS AND COMPUTING↗

Investigation of ALEGRA shock hydrocode algorithms using an exact free surface jet flow solution.

Computational testing of the arbitrary Lagrangian-Eulerian shock physics code, ALEGRA, is presented using an exact solution that is very similar to a shaped charge jet flow. The solution is a steady, isentropic, subsonic free surface flow with significant compression and release and is provided as a steady state initial condition. There should be no shocks and no entropy production throughout the problem. The purpose of this test problem is to present a detailed and challenging computation in order to provide evidence for algorithmic strengths and weaknesses in ALEGRA which should be examined further. The results of this work are intended to be used to guide future algorithmic improvements in the spirit of test-driven development processes.

Hanks, Bradley Wright.↗

Automated Algorithms for Quantum-Level Accuracy in Atomistic Simulations: LDRD Final Report.

This report summarizes the result of LDRD project 12-0395, titled "Automated Algorithms for Quantum-level Accuracy in Atomistic Simulations." During the course of this LDRD, we have developed an interatomic potential for solids and liquids called Spectral Neighbor Analysis Poten- tial (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected on to a basis of hyperspherical harmonics in four dimensions. The SNAP coef- ficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. Global optimization methods in the DAKOTA software package are used to seek out good choices of hyperparameters that define the overall structure of the SNAP potential. FitSnap.py, a Python-based software pack- age interfacing to both LAMMPS and DAKOTA is used to formulate the linear regression problem, solve it, and analyze the accuracy of the resultant SNAP potential. We describe a SNAP potential for tantalum that accurately reproduces a variety of solid and liquid properties. Most significantly, in contrast to existing tantalum potentials, SNAP correctly predicts the Peierls barrier for screw dislocation motion. We also present results from SNAP potentials generated for indium phosphide (InP) and silica (SiO 2 ). We describe efficient algorithms for calculating SNAP forces and energies in molecular dynamics simulations using massively parallel computers and advanced processor ar- chitectures. Finally, we briefly describe the MSM method for efficient calculation of electrostatic interactions on massively parallel computers.

Thompson, Aidan Patrick↗

Rexsss Performance Analysis: Domain Decomposition Algorithm Implementations for Resilient Numerical Partial Differential Equation Solvers

The future of extreme-scale computing is expected to magnify the influence of soft faults as a source of inaccuracy or failure in solutions obtained from distributed parallel computations. The development of resilient computational tools represents an essential recourse for understanding the best methods for absorbing the impacts of soft faults without sacrificing solution accuracy. The Rexsss (Resilient Extreme Scale Scientific Simulations) project pursues the development of fault resilient algorithms for solving partial differential equations (PDEs) on distributed systems. Performance analyses of current algorithm implementations assist in the identification of runtime inefficiencies.

97 MATHEMATICS AND COMPUTING↗

Integration of a Self-Coherence Algorithm into DISAT for Forced Oscillation Detection

With the increasing number of phasor measurement units on the power system, behaviors typically not observable on the power system are becoming more apparent. Oscillatory behavior on the power system, notably forced oscillations, are one such behavior. However, the large amounts of data coming from the PMUs makes manually detecting and locating these oscillations difficult. To automate portions of the process, an oscillation detection routine was coded into the Data Integrity and Situational Awareness Tool (DISAT) framework. Integration into the DISAT framework allows forced oscillations to be detected and information about the event provided to operational engineers. The oscillation detection algorithm integrates with the data handling and atypical data detecting capabilities of DISAT, building off of a standard library of functions. This report details that integration with information on the algorithm, some implementation issues, and some sample results from the western United States’ power grid.

Forced oscillations↗

Final Report for Award #DE-SC3956 Separating Algorithm and Implementation via programming Model Injection (SAIMI)

Programming parallel machines is fraught with difficulties: the obfuscation of algorithms due to implementation details such as communication and synchronization, the need for transparency between language constructs and performance, the difficulty of performing program analysis to enable automatic parallelization techniques, and the existence of important "dusty deck" codes. The SAIMI project developed abstractions that enable the orthogonal specification of algorithms and implementation details within the context of existing DOE applications. The main idea is to enable the injection of small programming models such as expressions involving transcendental functions, polyhedral iteration spaces with sparse constraints, and task graphs into full programs through the use of pragmas. These smaller, more restricted programming models enable orthogonal specification of many implementation details such as how to map the computation on to parallel processors, how to schedule the computation, and how to allocation storage for the computation. At the same time, these small programming models enable the expression of the most computationally intense and communication heavy portions in many scientific simulations. The ability to orthogonally manipulate the implementation for such computations will significantly ease performance programming efforts and expose transformation possibilities and parameter to automated approaches such as autotuning. At Colorado State University, the SAIMI project was supported through DOE grant DE-SC3956 from April 2010 through August 2015. The SAIMI project has contributed a number of important results to programming abstractions that enable the orthogonal specification of implementation details in scientific codes. This final report summarizes the research that was funded by the SAIMI project.

97 MATHEMATICS AND COMPUTING↗

Development of Fault Models for Hybrid Fault Detection and Diagnostics Algorithm: October 1, 2014 -- May 5, 2015

This report describes models of building faults created for OpenStudio to support the ongoing development of fault detection and diagnostic (FDD) algorithms at the National Renewable Energy Laboratory. Building faults are operating abnormalities that degrade building performance, such as using more energy than normal operation, failing to maintain building temperatures according to the thermostat set points, etc. Models of building faults in OpenStudio can be used to estimate fault impacts on building performance and to develop and evaluate FDD algorithms. The aim of the project is to develop fault models of typical heating, ventilating and air conditioning (HVAC) equipment in the United States, and the fault models in this report are grouped as control faults, sensor faults, packaged and split air conditioner faults, water-cooled chiller faults, and other uncategorized faults. The control fault models simulate impacts of inappropriate thermostat control schemes such as an incorrect thermostat set point in unoccupied hours and manual changes of thermostat set point due to extreme outside temperature. Sensor fault models focus on the modeling of sensor biases including economizer relative humidity sensor bias, supply air temperature sensor bias, and water circuit temperature sensor bias. Packaged and split air conditioner fault models simulate refrigerant undercharging, condenser fouling, condenser fan motor efficiency degradation, non-condensable entrainment in refrigerant, and liquid line restriction. Other fault models that are uncategorized include duct fouling, excessive infiltration into the building, and blower and pump motor degradation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Development of Fault Models for Hybrid Fault Detection and Diagnostics Algorithm

This report describes models of building faults created for OpenStudio to support the ongoing development of fault detection and diagnostic (FDD) algorithms at the National Renewable Energy Laboratory. Building faults are operating abnormalities that degrade building performance, such as using more energy than normal operation, failing to maintain building temperatures according to the thermostat set points, etc. Models of building faults in OpenStudio can be used to estimate fault impacts on building performance and to develop and evaluate FDD algorithms.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Development of Cloud and Precipitation Property Retrieval Algorithms and Measurement Simulators from ASR Data

What has made the ASR program unique is the amount of information that is available. The suite of recently deployed instruments significantly expands the scope of the program (Mather and Voyles, 2013). The breadth of this information allows us to pose sophisticated process-level questions. Our ASR project, now entering its third year, has been about developing algorithms that use this information in ways that fully exploit the new capacity of the ARM data streams. Using optimal estimation (OE) and Markov Chain Monte Carlo (MCMC) inversion techniques, we have developed methodologies that allow us to use multiple radar frequency Doppler spectra along with lidar and passive constraints where data streams can be added or subtracted efficiently and algorithms can be reformulated for various combinations of hydrometeors by exchanging sets of empirical coefficients. These methodologies have been applied to boundary layer clouds, mixed phase snow cloud systems, and cirrus.

54 ENVIRONMENTAL SCIENCES↗

Developing a Learning Algorithm-Generated Empirical Relaxer

One of the main difficulties when running Arbitrary Lagrangian-Eulerian (ALE) simulations is determining how much to relax the mesh during the Eulerian step. This determination is currently made by the user on a simulation-by-simulation basis. We present a Learning Algorithm-Generated Empirical Relaxer (LAGER) which uses a regressive random forest algorithm to automate this decision process. We also demonstrate that LAGER successfully relaxes a variety of test problems, maintains simulation accuracy, and has the potential to significantly decrease both the person-hours and computational hours needed to run a successful ALE simulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Collaborative Project: Building improved optimized parameter estimation algorithms to improve methane and nitrogen fluxes in a climate model

Soils in natural and managed ecosystems and wetlands are well known sources of methane, nitrous oxides, and reactive nitrogen gases, but the magnitudes of gas flux to the atmosphere are still poorly constrained. Thus, the reasons for the large increases in atmospheric concentrations of methane and nitrous oxide since the preindustrial time period are not well understood. The low atmospheric concentrations of methane and nitrous oxide, despite being more potent greenhouse gases than carbon dioxide, complicate empirical studies to provide explanations. In addition to climate concerns, the emissions of reactive nitrogen gases from soils are important to the changing nitrogen balance in the earth system, subject to human management, and may change substantially in the future. Thus improved modeling of the emission fluxes of these species from the land surface is important. Currently, there are emission modules for methane and some nitrogen species in the Community Earth System Model’s Community Land Model (CLM-ME/N); however, there are large uncertainties and problems in the simulations, resulting in coarse estimates. In this proposal, we seek to improve these emission modules by combining state-of-the-art process modules for emissions, available data, and new optimization methods. In earth science problems, we often have substantial data and knowledge of processes in disparate systems, and thus we need to combine data and a general process level understanding into a model for projections of future climate that are as accurate as possible. The best methodologies for optimization of parameters in earth system models are still being developed. In this proposal we will develop and apply surrogate algorithms that a) were especially developed for computationally expensive simulations like CLM-ME/N models; b) were (in the earlier surrogate optimization Stochastic RBF) demonstrated to perform very well on computationally expensive complex partial differential equations in earth science with limited numbers of simulations; and, c) will be (as part of the proposed research) significantly improved both by adding asynchronous parallelism, early truncation of unsuccessful simulations, and the improvement of both serial and parallel performance by the use of derivative and sensitivity information from global and local surrogate approximations S(x) . The algorithm development and testing will be focused on the CLM-ME/N model application, but the methods are general and are expected to also perform well on optimization for parameter estimation of other climate models and other classes of continuous multimodal optimization problems arising from complex simulation models. In addition, this proposal will compile available datasets of emissions of methane, nitrous oxides and reactive nitrogen species and develop protocols for site level comparisons with the CLM-ME/N. Once the model parameters are optimized against site level data, the model will be simulated at the global level and compared to atmospheric concentration measurements for the current climate, and future emissions will be estimated using climate change as simulated by the CESM. This proposal combines experts in earth system modeling, optimization, computer science, and process level understanding of soil gas emissions in an interdisciplinary team in order to improve the modeling of methane and nitrogen gas emissions. This proposal thus meets the requirements of the SciDAC RFP, by integrating state-of-the-art computer science and earth system to build an improved earth system model.

54 ENVIRONMENTAL SCIENCES↗

Ternary alloy material prediction using genetic algorithm and cluster expansion

This thesis summarizes our study on the crystal structures prediction of Fe-V-Si system using genetic algorithm and cluster expansion. Our goal is to explore and look for new stable compounds. We started from the current ten known experimental phases, and calculated formation energies of those compounds using density functional theory (DFT) package, namely, VASP. The convex hull was generated based on the DFT calculations of the experimental known phases. Then we did random search on some metal rich (Fe and V) compositions and found that the lowest energy structures were body centered cube (bcc) underlying lattice, under which we did our computational systematic searches using genetic algorithm and cluster expansion. Among hundreds of the searched compositions, thirteen were selected and DFT formation energies were obtained by VASP. The stability checking of those thirteen compounds was done in reference to the experimental convex hull. We found that the composition, 24-8-16, i.e., Fe 3 VSi 2 is a new stable phase and it can be very inspiring to the future experiments.

36 MATERIALS SCIENCE↗

Development of Smart Ventilation Control Algorithms for Humidity Control in High-Performance Homes in Humid U.S. Climates

Past field research and simulation studies have shown that high performance homes experience elevated indoor humidity levels for substantial portions of the year in humid climates. This is largely the result of lower sensible cooling loads, which reduces the moisture removed by the cooling system. These elevated humidity levels lead to concerns about occupant comfort, health and building durability. Use of mechanical ventilation at rates specified in ASHRAE Standard 62.2-2013 are often cited as an additional contributor to humidity problems in these homes. Past research has explored solutions, including supplemental dehumidification, cooling system operational enhancements and ventilation system design (e.g., ERV, supply, exhaust, etc.). This project’s goal is to develop and demonstrate (through simulations) smart ventilation strategies that can contribute to humidity control in high performance homes. These strategies must maintain IAQ via equivalence with ASHRAE Standard 62.2-2013. To be acceptable they must not result in excessive energy use. Smart controls will be compared with dehumidifier energy and moisture performance. This work explores the development and performance of smart algorithms for control of mechanical ventilation systems, with the objective of reducing high humidity in modern high performance residences. Simulations of DOE Zero-Energy Ready homes were performed using the REGCAP simulation tool. Control strategies were developed and tested using the Residential Integrated Ventilation (RIVEC) controller, which tracks pollutant exposure in real-time and controls ventilation to provide an equivalent exposure on an annual basis to homes meeting ASHRAE 62.2-2013. RIVEC is used to increase or decrease the real-time ventilation rate to reduce moisture transport into the home or increase moisture removal. This approach was implemented for no-, one- and two-sensor strategies, paired with a variety of control approaches in six humid climates (Miami, Orlando, Houston, Charleston, Memphis and Baltimore). The control options were compared to a baseline system that supplies outdoor air to a central forced air cooling (and heating) system (CFIS) that is often used in hot humid climates. Simulations were performed with CFIS ventilation systems operating on a 33% duty-cycle, consistent with 62.2-2013. The CFIS outside airflow rates were set to 0%, 50% and 100% of 62.2-2013 requirements to explore effects of ventilation rate on indoor high humidity. These simulations were performed with and without a dehumidifier in the model. Ten control algorithms were developed and tested. Analysis of outdoor humidity patterns facilitated smart control development. It was found that outdoor humidity varies most strongly seasonally—by month of the year—and that all locations follow the similar pattern of much higher humidity during summer. Daily and hourly variations in outdoor humidity were found to be progressively smaller than the monthly seasonal variation. Patterns in hourly humidity are driven by diurnal daily patterns, so they were predictable but small, and were unlikely to provide much control benefit. Variation in outdoor humidity between days was larger, but unpredictable, except by much more complex climate models. We determined that no-sensor strategies might be able to take advantage of seasonal patterns in humidity, but that real-time smart controls were required to capture variation between days. Sensor-based approaches are also required to respond dynamically to indoor conditions and variations not considered in our analysis. All smart controls face trade-offs between sensor accuracy, cost, complexity and robustness.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Synthesis Study on Transitions in Signal Infrastructure and Control Algorithms for Connected and Automated Transportation

Documenting existing state of practice is an initial step in developing future control infrastructure to be co-deployed for heterogeneous mix of connected and automated vehicles with human drivers while leveraging benefits to safety, congestion, and energy. With advances in information technology and extensive deployment of connected and automated vehicle technology anticipated over the coming decades, cities globally are making efforts to plan and prepare for these transitions. CAVs not only offer opportunities to improve transportation systems through enhanced safety and efficient operations of vehicles. There are also significant needs in terms of exploring how best to leverage vehicle-to-vehicle (V2V) technology, vehicle-to-infrastructure (V2I) technology and vehicle-to-everything (V2X) technology. Both Connected Vehicle (CV) and Connected and Automated Vehicle (CAV) paradigms feature bi-directional connectivity and share similar applications in terms of signal control algorithm and infrastructure implementation. The discussion in our synthesis study assumes the CAV/CV context where connectivity exists with or without automated vehicles. Our synthesis study explores the current state of signal control algorithms and infrastructure, reports the completed and newly proposed CV/CAV deployment studies regarding signal control schemes, reviews the deployment costs for CAV/AV signal infrastructure, and concludes with a discussion on the opportunities such as detector free signal control schemes and dynamic performance management for intersections, and challenges such as dependency on market adaptation and the need to build a fault-tolerant signal system deployment in a CAV/CV environment. The study will serve as an initial critical assessment of existing signal control infrastructure (devices, control instruments, and firmware) and control schemes (actuated, adaptive, and coordinated-green wave). Also, the report will help to identify the future needs for the signal infrastructure to act as the nervous system for urban transportation networks, providing not only signaling, but also observability, surveillance, and measurement capacity. The discussion of the opportunities space includes network optimization and control theory perspectives, and the current states of observability for key system parameters (what can be detected, how frequently can it be reported) as well as controllability of dynamic parameters (this includes adjusting not only the signal phase and timing, but also the ability to alter vehicle trajectories through information or direct control). The perspective of observability and controllability of the dynamic systems provides an appropriate lens to discuss future directions as CAV/CV become more prevalent in the future.

33 ADVANCED PROPULSION SYSTEMS↗